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Titlebook: Computational Quantum Mechanics for Materials Engineers; The EMTO Method and Levente Vitos Book 2007 Springer-Verlag London 2007 Applied Q

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发表于 2025-3-21 18:24:09 | 显示全部楼层 |阅读模式
书目名称Computational Quantum Mechanics for Materials Engineers
副标题The EMTO Method and
编辑Levente Vitos
视频video
概述Only book to cover the most recent developments in applied quantum theory and their use in modelling materials properties.First book to cover the applications of these techniques in materials engineer
丛书名称Engineering Materials and Processes
图书封面Titlebook: Computational Quantum Mechanics for Materials Engineers; The EMTO Method and  Levente Vitos Book 2007 Springer-Verlag London 2007 Applied Q
描述Forcenturies,composersandmusicianssuccessfullycomplementedeachother. Composers provided humanity with superb compositions, and musicians have been making attempts to vivify the mysterious staves. Great performances, thosethatmanagedtocreatetheexpectedorsometimesunexpectedemotions, always captivated the audience and broke fresh ground for new artworks. The present work belongs to the world of “instrumentalists” and ventures upon creating new perspectives within the ?eld of electronic structure of solid materials. We also have our own great “composers”, such as Walter Kohn and Ole Krogh Andersen. Kohn established the Density Functional theory, the most elegant and useful formulation of the many electron problem, and for that he deservedly won the highest award within the scienti?c world. - dersen created e?cient tools to solve the basic Density Functional equations for solids. Today, his theories are widely used in computational materials science. In January 1997, Andersen, looking for experts within the ?eld, c- tacted Hans Lomholt Skriver’s group in Lyngby, and asked then to vivify his latest tool belonging to the third generation mu?n-tin methods. Since then, many new incarnations
出版日期Book 2007
关键词Applied Quantum Mechanics; Disordered alloys; Metals; Oxides; Surfaces; alloy; modeling; quantum mechanics
版次1
doihttps://doi.org/10.1007/978-1-84628-951-4
isbn_softcover978-1-84996-685-6
isbn_ebook978-1-84628-951-4Series ISSN 1619-0181 Series E-ISSN 2365-0761
issn_series 1619-0181
copyrightSpringer-Verlag London 2007
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发表于 2025-3-21 23:11:35 | 显示全部楼层
Iron—chromium—nickel Alloyshe . determination of the stacking fault energy of FeCrNi ternary alloys will be introduced. In connection with the stacking faults, we shall discuss the role of magnetic fluctuations on the mechanical properties of austenitic steels. A few important numerical details of the EMTO calculations presented in this chapter are listed in Section C.3.
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Insecurities: From the End of the GDR be computed on a real space cluster of finite size. Usually, the cluster around . contains the nearest 40–80 lattice sites, depending on the required numerical accuracy. Because of this, the present method, like any screened or tight-binding method, can be applied in real space to treat, ., impurities, defects, surfaces,
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Reminder of the Meta-Narrativesation of the EMTO-CPA method is very similar to that of the EMTO method, here we shall concentrate only on those details where the extension is not straightforward. At the end of the chapter, the main difference between the EMTO-CPA method and former CPA methods will be discussed.
发表于 2025-3-23 03:36:53 | 显示全部楼层
Sheila Kar,Alice K. Jacobs,David P. Faxon.-electron systems will be illustrated on CeTh alloy in Section 8.5. Finally, in Section 8.6, the equilibrium concentration profile calculation will be illustrated in the case of the PdAg system. A few important numerical details of the EMTO calculations presented in this chapter are listed in Section C.2.
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